ChemSpider 2D Image | 1-[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]-4-benzylpiperazine | C21H22N2O3

1-[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]-4-benzylpiperazine

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID1260166

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-benzyl-1-piperazinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-benzyl-1-piperazinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-benzyl-1-pipérazinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(1,3-benzodioxol-5-yl)-1-(4-benzylpiperazin-1-yl)prop-2-en-1-one
1-[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]-4-benzylpiperazine
2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-[4-(phenylmethyl)-1-piperazinyl]-, (2E)- [ACD/Index Name]
MFCD02039032 [MDL number]
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(4-benzylpiperazin-1-yl)prop-2-en-1-one
(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-[4-benzylpiperazinyl]prop-2-en-1-one
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-benzylpiperazin-1-yl)prop-2-en-1-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 545.1±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.4±29.8 °C
    Index of Refraction: 1.646
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 41.06
    ACD/KOC (pH 5.5): 384.26
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 99.80
    ACD/KOC (pH 7.4): 933.91
    Polar Surface Area: 42 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 278.2±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-010  (Modified Grain method)
    Subcooled liquid VP: 6.26E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  343.1
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9039.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -12.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0190
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1204  (months      )
   Biowin4 (Primary Survey Model) :   3.2450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1707
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5551
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.35E-006 Pa (6.26E-008 mm Hg)
  Log Koa (Koawin est  ): 13.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.4085 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.426 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1733
      Log Koc:  3.239 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.431 (BCF = 2.696)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+011  hours   (4.737E+009 days)
    Half-Life from Model Lake :  1.24E+012  hours   (5.168E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8e-006        0.653        1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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